[(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate

C25H35NO5 — CID 25421607

About [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate

[(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate (PubChem CID 25421607) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate.

Molecular Properties

• Compound Name: [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
• PubChem CID: 25421607
• Molecular Formula: C25H35NO5
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.25
• IUPAC Name: [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
• SMILES: CCCCCNC(=O)OC[C@]12CO[C@@H](c3ccc4c(c3)OCO4)[C@H](C(C)=C[C@@H]1C)[C@H]2C
• InChI: InChI=1S/C25H35NO5/c1-5-6-7-10-26-24(27)29-14-25-13-28-23(22(18(25)4)16(2)11-17(25)3)19-8-9-20-21(12-19)31-15-30-20/h8-9,11-12,17-18,22-23H,5-7,10,13-15H2,1-4H3,(H,26,27)/t17-,18+,22+,23-,25+/m0/s1
• InChIKey: BTQCHPRUVKAYMZ-VHAXNVPRSA-N
• XLogP: 5.24
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate?

The IUPAC name of [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate (CID 25421607) is [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate.

What is the SMILES notation for [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate?

The canonical SMILES for [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate is CCCCCNC(=O)OC[C@]12CO[C@@H](c3ccc4c(c3)OCO4)[C@H](C(C)=C[C@@H]1C)[C@H]2C.

What is the InChIKey of [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate?

The InChIKey is BTQCHPRUVKAYMZ-VHAXNVPRSA-N. The full InChI is InChI=1S/C25H35NO5/c1-5-6-7-10-26-24(27)29-14-25-13-28-23(22(18(25)4)16(2)11-17(25)3)19-8-9-20-21(12-19)31-15-30-20/h8-9,11-12,17-18,22-23H,5-7,10,13-15H2,1-4H3,(H,26,27)/t17-,18+,22+,23-,25+/m0/s1.

What are the key properties of [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate?

[(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate has a molecular weight of 429.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5S,8S,9R)-4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate is sourced from PubChem (CID 25421607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).